(Z)-4-(4-ethoxyphenyl)-4-hydroxy-N-(2-methoxy-5-nitrophenyl)-2-oxobut-3-enamide

C19H18N2O7 — CID 46248633

IUPAC(Z)-4-(4-ethoxyphenyl)-4-hydroxy-N-(2-methoxy-5-nitrophenyl)-2-oxobut-3-enamide
SMILESCCOc1ccc(/C(O)=C/C(=O)C(=O)Nc2cc([N+](=O)[O-])ccc2OC)cc1
InChIInChI=1S/C19H18N2O7/c1-3-28-14-7-4-12(5-8-14)16(22)11-17(23)19(24)20-15-10-13(21(25)26)6-9-18(15)27-2/h4-11,22H,3H2,1-2H3,(H,20,24)/b16-11-
InChIKeyGUAPTFWGEHWRGN-WJDWOHSUSA-N
MW386.36 g/mol
LogP3.11
Rot. Bonds8

About (Z)-4-(4-ethoxyphenyl)-4-hydroxy-N-(2-methoxy-5-nitrophenyl)-2-oxobut-3-enamide

(Z)-4-(4-ethoxyphenyl)-4-hydroxy-N-(2-methoxy-5-nitrophenyl)-2-oxobut-3-enamide (PubChem CID 46248633) has the molecular formula C19H18N2O7 and a molecular weight of 386.36 g/mol. Its IUPAC name is (Z)-4-(4-ethoxyphenyl)-4-hydroxy-N-(2-methoxy-5-nitrophenyl)-2-oxobut-3-enamide.

Molecular Properties

Compound Name(Z)-4-(4-ethoxyphenyl)-4-hydroxy-N-(2-methoxy-5-nitrophenyl)-2-oxobut-3-enamide
PubChem CID46248633
Molecular FormulaC19H18N2O7
Molecular Weight386.36 g/mol
Exact Mass386.11
IUPAC Name(Z)-4-(4-ethoxyphenyl)-4-hydroxy-N-(2-methoxy-5-nitrophenyl)-2-oxobut-3-enamide
SMILESCCOc1ccc(/C(O)=C/C(=O)C(=O)Nc2cc([N+](=O)[O-])ccc2OC)cc1
InChIInChI=1S/C19H18N2O7/c1-3-28-14-7-4-12(5-8-14)16(22)11-17(23)19(24)20-15-10-13(21(25)26)6-9-18(15)27-2/h4-11,22H,3H2,1-2H3,(H,20,24)/b16-11-
InChIKeyGUAPTFWGEHWRGN-WJDWOHSUSA-N
XLogP3.11
TPSA128.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.36
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-(4-ethoxyphenyl)-4-hydroxy-N-(2-methoxy-5-nitrophenyl)-2-oxobut-3-enamide?
The IUPAC name of (Z)-4-(4-ethoxyphenyl)-4-hydroxy-N-(2-methoxy-5-nitrophenyl)-2-oxobut-3-enamide (CID 46248633) is (Z)-4-(4-ethoxyphenyl)-4-hydroxy-N-(2-methoxy-5-nitrophenyl)-2-oxobut-3-enamide.
What is the SMILES notation for (Z)-4-(4-ethoxyphenyl)-4-hydroxy-N-(2-methoxy-5-nitrophenyl)-2-oxobut-3-enamide?
The canonical SMILES for (Z)-4-(4-ethoxyphenyl)-4-hydroxy-N-(2-methoxy-5-nitrophenyl)-2-oxobut-3-enamide is CCOc1ccc(/C(O)=C/C(=O)C(=O)Nc2cc([N+](=O)[O-])ccc2OC)cc1.
What is the InChIKey of (Z)-4-(4-ethoxyphenyl)-4-hydroxy-N-(2-methoxy-5-nitrophenyl)-2-oxobut-3-enamide?
The InChIKey is GUAPTFWGEHWRGN-WJDWOHSUSA-N. The full InChI is InChI=1S/C19H18N2O7/c1-3-28-14-7-4-12(5-8-14)16(22)11-17(23)19(24)20-15-10-13(21(25)26)6-9-18(15)27-2/h4-11,22H,3H2,1-2H3,(H,20,24)/b16-11-.
What are the key properties of (Z)-4-(4-ethoxyphenyl)-4-hydroxy-N-(2-methoxy-5-nitrophenyl)-2-oxobut-3-enamide?
(Z)-4-(4-ethoxyphenyl)-4-hydroxy-N-(2-methoxy-5-nitrophenyl)-2-oxobut-3-enamide has a molecular weight of 386.36 g/mol, XLogP of 3.11, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(4-ethoxyphenyl)-4-hydroxy-N-(2-methoxy-5-nitrophenyl)-2-oxobut-3-enamide is sourced from PubChem (CID 46248633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).